The fast Fourier Poisson method for calculating Ewald sums

Darrin York, Weitao Yang

Research output: Contribution to journalArticle

84 Citations (Scopus)

Abstract

The conventional Ewald expression for the electrostatic energy and forces is recast in a form that can be evaluated to high accuracy in order N log(N) steps using fast Fourier transforms. The fast Fourier Poisson method does not rely on interpolation approaches or Taylor/multipole expansions, and can be easily integrated with conventional molecular dynamics algorithms.

Original languageEnglish (US)
Pages (from-to)3298-3300
Number of pages3
JournalThe Journal of Chemical Physics
Volume101
Issue number4
DOIs
StatePublished - Jan 1 1994
Externally publishedYes

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Fast Fourier transforms
multipoles
interpolation
Molecular dynamics
Electrostatics
Interpolation
electrostatics
molecular dynamics
expansion
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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The fast Fourier Poisson method for calculating Ewald sums. / York, Darrin; Yang, Weitao.

In: The Journal of Chemical Physics, Vol. 101, No. 4, 01.01.1994, p. 3298-3300.

Research output: Contribution to journalArticle

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